4-(carboxymethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 59156
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C1CC(CCC1C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C9H14O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)
• InChIKey: QGKVYFAUKUVYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carboxymethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(carboxymethyl)cyclohexane-1-carboxylic acid
• Synonyms: 4-(Carboxymethyl)cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD18064563
• PubChem SID: 162063919
• PubChem CID: 18379003

CALCULATED PROPERTIES

• Acid pKa: 4.0297966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9710958
• LogD (pH = 7.4): -4.4488826
• Log P: 1.3015025
• Molar Refractivity: 44.6609 cm^3
• Polarizability: 17.71063 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false